N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 767560
• 分子式: C18H19N3O2S
• 平均质量: 341.42736
• 单一同位素质量: 341.11979786
• SMILES: c1(noc(c1)C(C)C)C(=O)NCCc1nc(cs1)c1ccccc1
• Canonical SMILES: O=C(c1noc(c1)C(C)C)NCCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C18H19N3O2S/c1-12(2)16-10-14(21-23-16)18(22)19-9-8-17-20-15(11-24-17)13-6-4-3-5-7-13/h3-7,10-12H,8-9H2,1-2H3,(H,19,22)
• InChIKey: JCRLACUBUCICQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-isopropyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-isopropyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.397951
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.611499
• LogD (pH = 7.4): 3.6115308
• Log P: 3.6115353
• 摩尔折射率: 93.86 cm^3
• 极化性: 36.597126 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.26
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 6